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Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces
Fu, Bina1,2,3,4; Bowman, Joel M.1,2; Xiao, Hongyan5; Maeda, Satoshi6; Morokuma, Keiji1,2,5
刊名JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2013-02-01
DOI10.1021/ct3009792
9期:2页:893-900
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]ROAMING DYNAMICS ; DECOMPOSITION ; PRODUCTS ; DISSOCIATION ; ACETALDEHYDE ; MECHANISM ; CHANNELS ; PATH
英文摘要We report new global potential energy surfaces (PESs) for the D-0 and D-1 states of NO3. The PESs are permutationally invariant fits to roughly 90 000 electronic energies (MS-CAS(17e,13o)PT2/aug-cc-pVTZ). Hundreds of thousands of quasiclassical trajectories are run from the Do global minimum and one previously identified "roaming saddle point" as well as a roaming saddle point on D,, identified previously [Xiao, H.; Maeda, S.; Morokuma, K. J. Chem. Theory Comput. 2012, 8, 2600]. The calculations are done at a total energy of relevance to recent experiments where, together with theoretical analysis [Grubb, M. P.; Warter, M. L.; Xiao, H.; Maeda, S.; Morokuma, K; North, S. W. Science 2012, 335, 1075], point to roaming pathways to the O-2+NO products on both D-1 and D-0. Detailed comparisons with experiment are made for the distributions of O-2 vibrational and rotational states, the relative translational energy and the NO rotational states, and the NO v-j vector correlation.
语种英语
WOS记录号WOS:000315018300006
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137819
专题中国科学院大连化学物理研究所
作者单位1.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
2.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
5.Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
6.Hokkaido Univ, Fac Sci, Dept Chem, Sapporo, Hokkaido 0600810, Japan
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Fu, Bina,Bowman, Joel M.,Xiao, Hongyan,et al. Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2013,9(2):893-900.
APA Fu, Bina,Bowman, Joel M.,Xiao, Hongyan,Maeda, Satoshi,&Morokuma, Keiji.(2013).Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,9(2),893-900.
MLA Fu, Bina,et al."Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9.2(2013):893-900.
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